12-Oxooctadeca-9,13,15-trienoic acid

Details

• Internal ID: 1244a579-ab6d-4a2d-89db-1405a95ab9a2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: 12-oxooctadeca-9,13,15-trienoic acid
• InChI: InChI=1S/C18H28O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,11-12,14H,2,5-8,10,13,15-16H2,1H3,(H,20,21)
• InChI Key: KWTFJBXQTYIPIU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₃
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.84
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	+	0.5486	54.86%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7768	77.68%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.7953	79.53%
OATP1B3 inhibitior	+	0.9112	91.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5852	58.52%
P-glycoprotein inhibitior	-	0.7467	74.67%
P-glycoprotein substrate	-	0.8951	89.51%
CYP3A4 substrate	-	0.5534	55.34%
CYP2C9 substrate	-	0.7659	76.59%
CYP2D6 substrate	-	0.9025	90.25%
CYP3A4 inhibition	-	0.9320	93.20%
CYP2C9 inhibition	-	0.8954	89.54%
CYP2C19 inhibition	-	0.9394	93.94%
CYP2D6 inhibition	-	0.9550	95.50%
CYP1A2 inhibition	-	0.7338	73.38%
CYP2C8 inhibition	-	0.8322	83.22%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7435	74.35%
Carcinogenicity (trinary)	Non-required	0.7097	70.97%
Eye corrosion	+	0.7669	76.69%
Eye irritation	+	0.8243	82.43%
Skin irritation	+	0.6259	62.59%
Skin corrosion	-	0.5967	59.67%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5235	52.35%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	-	0.8013	80.13%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7167	71.67%
Acute Oral Toxicity (c)	III	0.5446	54.46%
Estrogen receptor binding	-	0.5186	51.86%
Androgen receptor binding	-	0.8151	81.51%
Thyroid receptor binding	+	0.6068	60.68%
Glucocorticoid receptor binding	-	0.7745	77.45%
Aromatase binding	-	0.6280	62.80%
PPAR gamma	+	0.7910	79.10%
Honey bee toxicity	-	0.9680	96.80%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8259	82.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.62%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.21%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.69%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	90.49%	92.26%
CHEMBL1781	P11387	DNA topoisomerase I	89.24%	97.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.79%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.93%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.36%	96.95%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	80.74%	85.00%

Plants that contains it

• Galeopsis bifida

Cross-Links

• PubChem: 86111239
• LOTUS: LTS0229717
• wikiData: Q105147099